Atomistic theory and computer simulation of grain boundary structure and diffusion Export

@article{farkas_00_atomistic, abstract = {We present a review of the current state of atomistic theory and computer simulation methods in the study of grain boundary structure and diffusion properties. We review the multiplicity of possible local minimum energy structures that arise for the structure of the same grain boundary, particularly in the case of a grain boundary in an ordered alloy. We also review recent structural studies performed for randomly generated grain boundaries. The basic features of the interaction of vacancies with the grain boundary are reviewed for the case of special boundaries. We describe the use of a combination of molecular statics/Monte Carlo techniques for the calculation of diffusion properties along grain boundaries based on many-body interatomic potentials. The method is exemplified in the results obtained for a special grain boundary in the intermetallic compound NiAl. Finally, we describe the studies that have been carried out using molecular dynamics for special grain boundaries in fcc metals, showing that both vacancy and interstitial mechanisms may be important. The advantages and disadvantages of these techniques for the study of grain boundary diffusion are discussed.}, author = {Farkas, Diana}, citeulike-article-id = {487600}, citeulike-linkout-0 = {http://dx.doi.org/10.1088/0953-8984/12/42/201}, citeulike-linkout-1 = {http://stacks.iop.org/0953-8984/12/R497}, doi = {10.1088/0953-8984/12/42/201}, journal = {Journal of Physics: Condensed Matter}, keywords = {boundary, grain, simulation}, number = {42}, pages = {R497--R516}, posted-at = {2006-01-31 18:59:10}, priority = {2}, title = {Atomistic theory and computer simulation of grain boundary structure and diffusion}, url = {http://dx.doi.org/10.1088/0953-8984/12/42/201}, volume = {12}, year = {2000} }

TY - JOUR ID - farkas_00_atomistic L3 - citeulike-article-id:487600 N2 - We present a review of the current state of atomistic theory and computer simulation methods in the study of grain boundary structure and diffusion properties. We review the multiplicity of possible local minimum energy structures that arise for the structure of the same grain boundary, particularly in the case of a grain boundary in an ordered alloy. We also review recent structural studies performed for randomly generated grain boundaries. The basic features of the interaction of vacancies with the grain boundary are reviewed for the case of special boundaries. We describe the use of a combination of molecular statics/Monte Carlo techniques for the calculation of diffusion properties along grain boundaries based on many-body interatomic potentials. The method is exemplified in the results obtained for a special grain boundary in the intermetallic compound NiAl. Finally, we describe the studies that have been carried out using molecular dynamics for special grain boundaries in fcc metals, showing that both vacancy and interstitial mechanisms may be important. The advantages and disadvantages of these techniques for the study of grain boundary diffusion are discussed. IS - 42 JF - Journal of Physics: Condensed Matter EP - R516 TI - Atomistic theory and computer simulation of grain boundary structure and diffusion VL - 12 SP - R497 KW - boundary KW - grain KW - simulation AU - Farkas, Diana PY - 2000/// UR - http://dx.doi.org/10.1088/0953-8984/12/42/201 ER -